CID 171120243

(z)-11,14-dihydroxyoctadec-9-en-12-ynoic acid

Structural Information

Molecular Formula
C18H30O4
SMILES
CCCCC(C#CC(/C=C\CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H30O4/c1-2-3-11-16(19)14-15-17(20)12-9-7-5-4-6-8-10-13-18(21)22/h9,12,16-17,19-20H,2-8,10-11,13H2,1H3,(H,21,22)/b12-9-
InChIKey
ABCUJZSRBYAWAE-XFXZXTDPSA-N
Compound name
(Z)-11,14-dihydroxyoctadec-9-en-12-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 178.6
[M+Na]+ 333.20364 182.5
[M-H]- 309.20714 173.0
[M+NH4]+ 328.24824 189.8
[M+K]+ 349.17758 178.1
[M+H-H2O]+ 293.21168 166.9
[M+HCOO]- 355.21262 187.9
[M+CH3COO]- 369.22827 206.6
[M+Na-2H]- 331.18909 174.3
[M]+ 310.21387 174.8
[M]- 310.21497 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.